• Formula : Re4Cl8O9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.112
    b = 12.876
    c = 6.02
    α = 88.3
    β = 95.88
    γ = 105.36
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 170
  • Band gap = 1.2481 eV
    Direct Gap = 1.264 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure and physical properties of mue-oxo-bis(oxotrichloro(O-perrhenylchloride)rhenium(VI, and the non-existence of beta-Re O Cl3,
    Canadian Journal of Chemistry 50, 3607 (1972)

Band structure with spin-orbit coupling